2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile

C13H17BrN2 — CID 116946388

IUPAC2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile
SMILESCc1ccc(Br)cc1C(N)C(C#N)C(C)C
InChIInChI=1S/C13H17BrN2/c1-8(2)12(7-15)13(16)11-6-10(14)5-4-9(11)3/h4-6,8,12-13H,16H2,1-3H3
InChIKeyRGOOBRXDBDPMCQ-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.55
Rot. Bonds3

About 2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile

2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile (PubChem CID 116946388) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile
PubChem CID116946388
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile
SMILESCc1ccc(Br)cc1C(N)C(C#N)C(C)C
InChIInChI=1S/C13H17BrN2/c1-8(2)12(7-15)13(16)11-6-10(14)5-4-9(11)3/h4-6,8,12-13H,16H2,1-3H3
InChIKeyRGOOBRXDBDPMCQ-UHFFFAOYSA-N
XLogP3.55
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile
CID 116964665
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946360
2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile
CID 116946358
(1R)-1-(4-bromo-2-methylphenyl)-2-methylpropan-1-amine
CID 96662464
1-(4-bromo-2-methylphenyl)-2-methylpropan-1-amine
CID 82477672
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine
CID 96840213
(1S,2R)-1-amino-1-(2,5-dibromophenyl)propan-2-ol;hydrochloride
CID 171271433
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine;hydrochloride
CID 171203844
2-amino-2-(5-bromo-2-methylphenyl)acetaldehyde
CID 116939092
4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
CID 116940603
2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946394

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile (CID 116946388) is 2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile is Cc1ccc(Br)cc1C(N)C(C#N)C(C)C.
What is the InChIKey of 2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile?
The InChIKey is RGOOBRXDBDPMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-8(2)12(7-15)13(16)11-6-10(14)5-4-9(11)3/h4-6,8,12-13H,16H2,1-3H3.
What are the key properties of 2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile?
2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile has a molecular weight of 281.20 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116946388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).